Related papers: Charge density wave in hydrogen at high pressure
Investigating atom-surface interactions is the key to an in-depth understanding of chemical processes at interfaces, which are of central importance in many fields -- from heterogeneous catalysis to corrosion. In this work, we present a…
The position and momentum probability densities of a multidimensional quantum system are fully characterized by means of the radial expectation values $\langle r^\alpha \rangle$ and $\left\langle p^\alpha \right\rangle$, respectively. These…
Molecular dynamics is a powerful method for studying the behaviour of materials at high temperature. In practice, however, its effectiveness in representing real systems is limited by the accuracy of the forces, finite size effects,…
We present a theoretical study of solid carbon dioxide up to 50GPa and 1500K using first-principles calculations. In this pressure-temperature range, interpretations of recent experiments have suggested the existence of CO2 phases which are…
In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…
We investigate collisional shifts of spectral lines involving excited hydrogenic states, where van der Waals coefficients have recently been shown to have large numerical values when expressed in atomic units. Particular emphasis is laid on…
In the quest to make metallic hydrogen at low temperatures a rich number of new phases have been found and the highest pressure ones have somewhat flat phase lines, around room temperature. We have studied hydrogen to static pressures of…
The molecular phase of hydrogen converts to the atomic metallic phase at high pressures estimated usually as 300 - 500 GPa. We analyze the decay of metallic phase as the pressure is relieved below the transition one. The metallic state is…
We investigate the optical properties of hydrogen as it undergoes a transition from the insulating molecular to the metallic atomic phase, when heated by a pulsed laser at megabar pressures in a diamond anvil cell. Most current experiments…
Magnesium hydride has great potential as a solid hydrogen (H) storage material because of its high H storage capacity of 7.6 wt%. However, its slow hydrogenation and dehydrogenation kinetics and the high temperature of 300 $^\circ$C…
We survey the phase diagram of high-pressure molecular hydrogen with path integral molecular dynamics using a machine-learned interatomic potential trained with Quantum Monte Carlo forces and energies. Besides the HCP and C2/c-24 phases, we…
Nuclear liquid-gas phase transitions are investigated in the framework of static antisymmetrized molecular dynamics (static AMD) model under either a constant volume or a constant pressure. A deuteron quadrupole momentum fluctuation…
We study the crossover between liquid and solid electron phases in a two-dimensional harmonic trap as the density is progressively diluted. We infer the formation of geometrically ordered phases from charge distributions and pair…
Experiments and numerical simulations were carried out in order to contribute to a better understanding and prediction of high-pressure injection into a gaseous environment. Specifically, the focus was put on the phase separation processes…
Hydrogen is the most abundant element in the universe, and its properties under conditions of high temperature and pressure are crucial to understand the interior of of large gaseous planets and other astrophysical bodies. At ultra high…
We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…
We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of solid hydrogen. The hydrogen structures are obtained from…
The charge density wave (CDW) in solids is a collective ground state combining lattice distortions and charge ordering. It is defined by a complex order parameter with an amplitude and a phase. The amplitude and wavelength of the charge…
Transmission of hydrogen detonation wave (DW) in an inert particle curtain is simulated using the Eulerian-Lagrangian approach with gas-particle two-way coupling. A detailed chemical mechanism is used for hydrogen detonative combustion and…
Metallic hydrogen is expected to exhibit remarkable physics. Examples include high-temperature superconductivity and possible novel types of quantum fluids. These could have revolutionary practical applications. The pressures required to…